Formulation design and performance study of titanium hydride high-power emulsion explosive based on zero oxygen balance

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2024-11-25 DOI:10.1007/s00894-024-06182-x

Ming-Ran Du, Yan Huang, Chang-Yu Chen, Tian-De Xuan, Wei-Wei Li, Liang Yuan, Bing-Xu Zheng

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Abstract

Context

In order to obtain environmentally friendly emulsion explosives formulations with higher power, based on zero oxygen balance, formulations of titanium hydride (TiH₂)—high-power emulsion explosives were optimally designed. The results show that the zero oxygen balance formulation produces almost no toxic and harmful gases. The detonation temperature and detonation heat are increased. And the detonation volume decreases along with the increase in the content of TiH₂. Zero oxygen balance formulation can effectively enhance the explosive power of TiH₂-type high-power emulsion explosives compared to traditional formulations while improving its environmental friendliness and safety. This paper provides a basis for further development of the optimal brisance and environmentally friendly explosive formulations.

Methods

The principle of zero oxygen balance was applied to theoretically design the formulations of titanium hydride (TiH₂)—high-power emulsion explosives. To find a zero-oxygen balanced formulation with the best detonation performance, Hess’s Law and Cast’s Law were used to calculate the detonation parameters such as detonation heat and detonation temperature. Also, the B-W method was used to anticipate the detonation products

Graphical Abstract

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基于零氧平衡的氢化钛高能乳化炸药的配方设计和性能研究

背景为了在零氧平衡的基础上获得威力更大的环境友好型乳化炸药配方，对氢化钛（TiH2）-高威力乳化炸药配方进行了优化设计。结果表明，零氧平衡配方几乎不产生有毒有害气体。起爆温度和起爆热都有所提高。随着 TiH2 含量的增加，起爆体积减小。与传统配方相比，零氧平衡配方能有效提高 TiH2 型高能乳化炸药的爆炸威力，同时改善其环境友好性和安全性。方法应用零氧平衡原理对氢化钛（TiH2）型高能乳化炸药的配方进行理论设计。为了找到起爆性能最佳的零氧平衡配方，采用了赫斯定律和卡斯特定律来计算起爆热和起爆温度等起爆参数。此外，还使用了 B-W 方法来预测起爆产物。

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.